1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

C18H20N6OS — CID 24578605

IUPAC1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c1
InChIInChI=1S/C18H20N6OS/c1-14-4-2-5-15(12-14)22-8-10-23(11-9-22)16(25)13-26-18-20-17-19-6-3-7-24(17)21-18/h2-7,12H,8-11,13H2,1H3
InChIKeyHIKAUBBJSKSXPV-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (PubChem CID 24578605) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
PubChem CID24578605
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c1
InChIInChI=1S/C18H20N6OS/c1-14-4-2-5-15(12-14)22-8-10-23(11-9-22)16(25)13-26-18-20-17-19-6-3-7-24(17)21-18/h2-7,12H,8-11,13H2,1H3
InChIKeyHIKAUBBJSKSXPV-UHFFFAOYSA-N
XLogP1.87
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578529
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50835964
(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354285
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 50836121
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110854224
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (CID 24578605) is 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is Cc1cccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The InChIKey is HIKAUBBJSKSXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-14-4-2-5-15(12-14)22-8-10-23(11-9-22)16(25)13-26-18-20-17-19-6-3-7-24(17)21-18/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone has a molecular weight of 368.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 24578605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).